3-[[4-hydroxy-1-[(3R,4R)-1-[(6-methyl-3-pyridinyl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one

C38H42N6O4 — CID 138540494

IUPAC3-[[4-hydroxy-1-[(3R,4R)-1-[(6-methyl-3-pyridinyl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCN(Cc6ccc(C)nc6)C[C@H]5c5ccccc5)CC4)cnc32)cc1
InChIInChI=1S/C38H42N6O4/c1-27-8-9-28(22-39-27)23-41-18-14-32(34(24-41)29-6-4-3-5-7-29)36(45)42-20-16-38(47,17-21-42)25-43-26-40-35-33(37(43)46)15-19-44(35)30-10-12-31(48-2)13-11-30/h3-13,15,19,22,26,32,34,47H,14,16-18,20-21,23-25H2,1-2H3/t32-,34+/m1/s1
InChIKeyKXPYIAKAULHVII-CWTKIQHKSA-N
MW646.79 g/mol
LogP4.56
Rot. Bonds8

About 3-[[4-hydroxy-1-[(3R,4R)-1-[(6-methyl-3-pyridinyl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one

3-[[4-hydroxy-1-[(3R,4R)-1-[(6-methyl-3-pyridinyl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138540494) has the molecular formula C38H42N6O4 and a molecular weight of 646.79 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R,4R)-1-[(6-methyl-3-pyridinyl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[(3R,4R)-1-[(6-methyl-3-pyridinyl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID138540494
Molecular FormulaC38H42N6O4
Molecular Weight646.79 g/mol
Exact Mass646.33
IUPAC Name3-[[4-hydroxy-1-[(3R,4R)-1-[(6-methyl-3-pyridinyl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCN(Cc6ccc(C)nc6)C[C@H]5c5ccccc5)CC4)cnc32)cc1
InChIInChI=1S/C38H42N6O4/c1-27-8-9-28(22-39-27)23-41-18-14-32(34(24-41)29-6-4-3-5-7-29)36(45)42-20-16-38(47,17-21-42)25-43-26-40-35-33(37(43)46)15-19-44(35)30-10-12-31(48-2)13-11-30/h3-13,15,19,22,26,32,34,47H,14,16-18,20-21,23-25H2,1-2H3/t32-,34+/m1/s1
InChIKeyKXPYIAKAULHVII-CWTKIQHKSA-N
XLogP4.56
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.79
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[4-hydroxy-1-[(3R,4R)-1-[(6-methyl-3-pyridinyl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138540443
3-[[4-hydroxy-1-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 171637905
3-[[4-hydroxy-1-[(3R,4R)-1-(1,3-oxazol-4-ylmethyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138540522
3-[[4-hydroxy-1-[(3R,4R)-1-[(2-methylpyrazol-3-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138540524
3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138540650
7-[4-(hydroxymethyl)phenyl]-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 138539862
tert-butyl 4-[4-hydroxy-4-[[7-(4-methoxyphenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate
CID 155889047
3-[[1-[(1S,2S)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 155163152
3-[[1-[(3R,4R)-1-(2-fluorophenyl)sulfonyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138608388
5-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 138540181
3-[[1-[(3R,4R)-1-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138540273
3-[[1-[(3S,4S)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539844

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R,4R)-1-[(6-methyl-3-pyridinyl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[(3R,4R)-1-[(6-methyl-3-pyridinyl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one (CID 138540494) is 3-[[4-hydroxy-1-[(3R,4R)-1-[(6-methyl-3-pyridinyl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[(3R,4R)-1-[(6-methyl-3-pyridinyl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[(3R,4R)-1-[(6-methyl-3-pyridinyl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one is COc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCN(Cc6ccc(C)nc6)C[C@H]5c5ccccc5)CC4)cnc32)cc1.
What is the InChIKey of 3-[[4-hydroxy-1-[(3R,4R)-1-[(6-methyl-3-pyridinyl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is KXPYIAKAULHVII-CWTKIQHKSA-N. The full InChI is InChI=1S/C38H42N6O4/c1-27-8-9-28(22-39-27)23-41-18-14-32(34(24-41)29-6-4-3-5-7-29)36(45)42-20-16-38(47,17-21-42)25-43-26-40-35-33(37(43)46)15-19-44(35)30-10-12-31(48-2)13-11-30/h3-13,15,19,22,26,32,34,47H,14,16-18,20-21,23-25H2,1-2H3/t32-,34+/m1/s1.
What are the key properties of 3-[[4-hydroxy-1-[(3R,4R)-1-[(6-methyl-3-pyridinyl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
3-[[4-hydroxy-1-[(3R,4R)-1-[(6-methyl-3-pyridinyl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 646.79 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[(3R,4R)-1-[(6-methyl-3-pyridinyl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138540494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).